Adhesion analysis of silane coupling agent/copper interface with density functional theory
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چکیده
منابع مشابه
A Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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ژورنال
عنوان ژورنال: Mechanical Engineering Journal
سال: 2014
ISSN: 2187-9745
DOI: 10.1299/mej.2014smm0032